[CP2K-user] [CP2K:18454] GEN2-xTB Implementation/addition

[Jürg Hutter]

Hi

CP2K includes the GFN-xTB method:

Grimme, S.; Bannwarth, C.; Shushkov, P. A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1 – 86). J. Chem. Theory Comput. 2017, 13, 1989– 2009,  DOI: 10.1021/acs.jctc.7b00118

GFN2-xTB  is not implemented:

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Christoph Bannwarth*, Sebastian Ehlert, and Stefan Grimme*
J. Chem. Theory Comput. 2019, 15, 3, 1652–1671
https://doi.org/10.1021/acs.jctc.8b01176

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vyacheslav Bryantsev <vyacheslav.bryantsev at gmail.com>
Sent: Wednesday, February 15, 2023 9:27 PM
To: cp2k
Subject: Re: [CP2K:18450] GEN2-xTB Implementation/addition

Dear CP2K Developers,

It is not clear to me if GEN2-xTB is implemented in CP2K.
Would you please clarify?
The CP2K 2020 paper
https://aip.scitation.org/doi/10.1063/5.0007045
suggest it was implemented, but I do not find information in the Manual how to setup such calculations.

Thank you,
Slava

On Tuesday, June 28, 2022 at 6:05:55 PM UTC-4 Anna Hehn wrote:
Dear Joe,

others already asked if there are plans to add GFN2-xTB in CP2K, referring to own intentions to go for the implementation.
I am not up to date with the current status, but if you would also like to implement GFN2-xTB, I can give you the contact details so that you can get in touch and communicate.

Best regards,

Anna

Am Mo., 27. Juni 2022 um 18:50 Uhr schrieb mdsimula... at gmail.com <mdsimula... at gmail.com>:
Hello,

Is there any plans to add GEN2-xTB to CP2K?

https://pubs.acs.org/doi/10.1021/acs.jctc.8b01176

Thanks,
Joe

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